ChemSpider 2D Image | Ethyl 3-({[3-(2-furylmethyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoate | C26H25N3O7

Ethyl 3-({[3-(2-furylmethyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoate

  • Molecular FormulaC26H25N3O7
  • Average mass491.493 Da
  • Monoisotopic mass491.169250 Da
  • ChemSpider ID17520652

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-({2-[3-(2-Furylméthyl)-1-(3-méthoxyphényl)-2,5-dioxo-4-imidazolidinyl]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[3-(2-furanylmethyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-({[3-(2-furylmethyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl 3-({[3-(2-furylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl}amino)benzoate
Ethyl-3-({[3-(2-furylmethyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
1025039-48-8 [RN]
3-{2-[3-Furan-2-ylmethyl-1-(3-methoxy-phenyl)-2,5-dioxo-imidazolidin-4-yl]-acetylamino}-benzoic acid ethyl ester
benzoic acid, 3-[[[3-(2-furanylmethyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl]amino]-, ethyl ester
ethyl 3-({[3-(furan-2-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl}amino)benzoate
ethyl 3-(2-(3-(furan-2-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl)acetamido)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 128.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.07
    ACD/KOC (pH 5.5): 1555.57
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.07
    ACD/KOC (pH 7.4): 1555.57
    Polar Surface Area: 118 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 366.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-017  (Modified Grain method)
    Subcooled liquid VP: 2.26E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.85
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.529E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -17.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0298
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1409  (months      )
   Biowin4 (Primary Survey Model) :   3.6501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0623
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5067
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.01E-012 Pa (2.26E-014 mm Hg)
  Log Koa (Koawin est  ): 19.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+005 
       Octanol/air (Koa) model:  8E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.9425 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.27E+004
      Log Koc:  4.356 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.963  days   
  Kb Half-Life at pH 7:       2.107  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.867 (BCF = 7.359)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+016  hours   (6.718E+014 days)
    Half-Life from Model Lake : 1.759E+017  hours   (7.329E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.81e-005       1.14         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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